MMsINC Database Search


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MMsINC code: MMs00378526

Type: Neutral
Formula: C₂₅H₂₆N₄O

SMILES:

O=C(Nc1cnc2n(Cc3ccccc3)c(nc2c1C)CCCC)c1ccccc1

InChI:

InChI=1/C25H26N4O/c1-3-4-15-22-28-23-18(2)21(27-25(30)20-13-9-6-10-14-20)16-26-24(23)29(22)17-19-11-7-5-8-12-19/h5-14,16H,3-4,15,17H2,1-2H3,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.246 kcal/mol

Physical Properties
Molecular Weight: 398.51 g/mol	logS: -6.80037	SlogP: 5.64929	Reactive groups: 0

Topological Properties
Globularity: 0.0656065	Sterimol/B1: 2.41226	Sterimol/B2: 2.9049	Sterimol/B3: 5.35451
Sterimol/B4: 10.5963	Sterimol/L: 19.8438

Surface and Volume Properties
Accessible surface: 717.535	Positive charged surface: 457.525	Negative charged surface: 260.01	Volume: 406.125
Hydrophobic surface: 632.229	Hydrophilic surface: 85.306

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.